(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide

C19H24FN3O3 — CID 72854385

IUPAC(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)C2CCC2)CN1C(=O)c1ccccc1F
InChIInChI=1S/C19H24FN3O3/c1-2-21-18(25)16-10-13(22-17(24)12-6-5-7-12)11-23(16)19(26)14-8-3-4-9-15(14)20/h3-4,8-9,12-13,16H,2,5-7,10-11H2,1H3,(H,21,25)(H,22,24)/t13-,16-/m0/s1
InChIKeyPPBDOJHTCCTYOT-BBRMVZONSA-N
MW361.42 g/mol
LogP1.46
Rot. Bonds5

About (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide

(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 72854385) has the molecular formula C19H24FN3O3 and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
PubChem CID72854385
Molecular FormulaC19H24FN3O3
Molecular Weight361.42 g/mol
Exact Mass361.18
IUPAC Name(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](NC(=O)C2CCC2)CN1C(=O)c1ccccc1F
InChIInChI=1S/C19H24FN3O3/c1-2-21-18(25)16-10-13(22-17(24)12-6-5-7-12)11-23(16)19(26)14-8-3-4-9-15(14)20/h3-4,8-9,12-13,16H,2,5-7,10-11H2,1H3,(H,21,25)(H,22,24)/t13-,16-/m0/s1
InChIKeyPPBDOJHTCCTYOT-BBRMVZONSA-N
XLogP1.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-fluorobenzoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 110820345
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(2S,4S)-4-(cyclobutanecarbonylamino)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
CID 72918152
N-cycloheptyl-1-(2-fluorobenzoyl)piperidine-4-carboxamide
CID 17019024
(2S,4S)-4-acetamido-N-ethyl-1-[1-(2-fluorophenyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 72841621
1-acetyl-N-ethyl-4-(3-phenoxypropanoylamino)pyrrolidine-2-carboxamide
CID 156604328
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CID 72932254
1-(2-fluorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 61051030
(2S,4S)-N-ethyl-1-[(2-fluorophenyl)methyl]-4-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxamide
CID 72838677
N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-5-methylpyrazolidine-3-carboxamide
CID 134079830
N-ethyl-1-methyl-4-[[2-[(4-methylphenyl)methyl]benzoyl]amino]pyrrolidine-2-carboxamide
CID 156607252
(3R)-1-(2-fluorobenzoyl)-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 94367783

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide (CID 72854385) is (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](NC(=O)C2CCC2)CN1C(=O)c1ccccc1F.
What is the InChIKey of (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is PPBDOJHTCCTYOT-BBRMVZONSA-N. The full InChI is InChI=1S/C19H24FN3O3/c1-2-21-18(25)16-10-13(22-17(24)12-6-5-7-12)11-23(16)19(26)14-8-3-4-9-15(14)20/h3-4,8-9,12-13,16H,2,5-7,10-11H2,1H3,(H,21,25)(H,22,24)/t13-,16-/m0/s1.
What are the key properties of (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(cyclobutanecarbonylamino)-N-ethyl-1-(2-fluorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 72854385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).